N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-4-(3-fluoro-4-methoxyphenyl)oxan-4-amine

C18H22F3N3O2 — CID 126809133

IUPACN-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-4-(3-fluoro-4-methoxyphenyl)oxan-4-amine
SMILESCOc1ccc(C2(NCc3cnn(CC(F)F)c3)CCOCC2)cc1F
InChIInChI=1S/C18H22F3N3O2/c1-25-16-3-2-14(8-15(16)19)18(4-6-26-7-5-18)22-9-13-10-23-24(11-13)12-17(20)21/h2-3,8,10-11,17,22H,4-7,9,12H2,1H3
InChIKeySTCHZVNRCHNGPJ-UHFFFAOYSA-N
MW369.39 g/mol
LogP3.09
Rot. Bonds7

About N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-4-(3-fluoro-4-methoxyphenyl)oxan-4-amine

N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-4-(3-fluoro-4-methoxyphenyl)oxan-4-amine (PubChem CID 126809133) has the molecular formula C18H22F3N3O2 and a molecular weight of 369.39 g/mol. Its IUPAC name is N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-4-(3-fluoro-4-methoxyphenyl)oxan-4-amine.

Molecular Properties

Compound NameN-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-4-(3-fluoro-4-methoxyphenyl)oxan-4-amine
PubChem CID126809133
Molecular FormulaC18H22F3N3O2
Molecular Weight369.39 g/mol
Exact Mass369.17
IUPAC NameN-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-4-(3-fluoro-4-methoxyphenyl)oxan-4-amine
SMILESCOc1ccc(C2(NCc3cnn(CC(F)F)c3)CCOCC2)cc1F
InChIInChI=1S/C18H22F3N3O2/c1-25-16-3-2-14(8-15(16)19)18(4-6-26-7-5-18)22-9-13-10-23-24(11-13)12-17(20)21/h2-3,8,10-11,17,22H,4-7,9,12H2,1H3
InChIKeySTCHZVNRCHNGPJ-UHFFFAOYSA-N
XLogP3.09
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-4-(3-fluoro-4-methoxyphenyl)oxan-4-amine?
The IUPAC name of N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-4-(3-fluoro-4-methoxyphenyl)oxan-4-amine (CID 126809133) is N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-4-(3-fluoro-4-methoxyphenyl)oxan-4-amine.
What is the SMILES notation for N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-4-(3-fluoro-4-methoxyphenyl)oxan-4-amine?
The canonical SMILES for N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-4-(3-fluoro-4-methoxyphenyl)oxan-4-amine is COc1ccc(C2(NCc3cnn(CC(F)F)c3)CCOCC2)cc1F.
What is the InChIKey of N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-4-(3-fluoro-4-methoxyphenyl)oxan-4-amine?
The InChIKey is STCHZVNRCHNGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O2/c1-25-16-3-2-14(8-15(16)19)18(4-6-26-7-5-18)22-9-13-10-23-24(11-13)12-17(20)21/h2-3,8,10-11,17,22H,4-7,9,12H2,1H3.
What are the key properties of N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-4-(3-fluoro-4-methoxyphenyl)oxan-4-amine?
N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-4-(3-fluoro-4-methoxyphenyl)oxan-4-amine has a molecular weight of 369.39 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-4-(3-fluoro-4-methoxyphenyl)oxan-4-amine is sourced from PubChem (CID 126809133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).